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3-Methoxy-2-Propenenitrile
CAS: 60838-50-8 | C4H5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60838-50-8
Molecular Formula:
C4H5NO
Molecular Weight:
83.09000000000002 g/mol
Names and Synonyms:
3-Methoxy-2-Propenenitrile
Common Name
β-Methoxyacrylonitrile
Synonym
3-Methoxyacrylonitrile
Synonym
3-Methoxy-2-propenenitrile
Synonym
Acrylonitrile, 3-methoxy-
Synonym
2-Propenenitrile, 3-methoxy-
Synonym
Identifiers:
SMILES:
COC=CC#N
InChI:
InChI=1S/C4H5NO/c1-6-4-2-3-5/h2,4H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 83.09 g/mol | Legacy Database |
| cas-inchi-key | InChIKey=IPCRTSDORDQHRO-UHFFFAOYSA-N None | Legacy Database |
| cas-canonical-smile | N#CC=COC None | Legacy Database |
| cas-inchi | InChI=1S/C4H5NO/c1-6-4-2-3-5/h2,4H,1H3 None | Legacy Database |
| cas-name | 3-Methoxy-2-propenenitrile None | Legacy Database |
| LogP | 0.67008 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 83.09000000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 83.03711378 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.761999999999993 | RDKit |